I've tried to define restraints using natural language and failed. Maybe someone can provide the correct syntax for the following example:
# restraint = "torsion (:2.C2 :2.C3 :2.C4 :2.C5 )"
&rst iat = 3, 7, 10, 14,
r1 = 32.7, r2 = 42.7, r3 = 62.7, r4 = 72.7,
rk2 = 10.0, rk3 = 10.0,
&end
..................
I tried to use the commented line to replace the 'iat' definition in the restraint file but couldn't make it work.
Thanks!
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Received on Fri Aug 15 2014 - 12:30:02 PDT
